Brajesh K Rai

Publication Activity (10 Years)

Years Active: 2019-2023
Publications (10 Years): 6

Top Topics

Molecular Dynamics Simulations

Affordable Care Act

Top Venues

Journal of chemical information and modeling

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Emma P Tysinger, Brajesh K Rai, Anton V Sinitskiy
Can We Quickly Learn to "Translate" Bioactive Molecules with Transformer Models? Journal of chemical information and modeling (2023)
Bai Xue, Qingyi Yang, Qiaochu Zhang, Xiao Wan, Dong Fang, Xiaolu Lin, Guangxu Sun, Gianpaolo Gobbo, Fenglei Cao, Alan M Mathiowetz, Benjamin J Burke, Robert A Kumpf, Brajesh K Rai, Geoffrey P F Wood, Frank C Pickard, Junmei Wang, Peiyu Zhang, Jian Ma, Yide Alan Jiang, Shuhao Wen, Xinjun Hou, Junjie Zou, Mingjun Yang
Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation. Journal of chemical theory and computation (2023)
Bai Xue, Qingyi Yang, Qiaochu Zhang, Xiao Wan, Dong Fang, Xiaolu Lin, Guangxu Sun, Gianpaolo Gobbo, Fenglei Cao, Alan M Mathiowetz, Benjamin J Burke, Robert A Kumpf, Brajesh K Rai, Geoffrey P F Wood, Frank C Pickard, Junmei Wang, Peiyu Zhang, Jian Ma, Yide Alan Jiang, Shuhao Wen, Xinjun Hou, Junjie Zou, Mingjun Yang
Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation. Journal of chemical theory and computation 20 (2) (2023)
Bai Xue, Qingyi Yang, Qiaochu Zhang, Xiao Wan, Dong Fang, Xiaolu Lin, Guangxu Sun, Gianpaolo Gobbo, Fenglei Cao, Alan M Mathiowetz, Benjamin J Burke, Robert A Kumpf, Brajesh K Rai, Geoffrey P F Wood, Frank C Pickard, Junmei Wang, Peiyu Zhang, Jian Ma, Yide Alan Jiang, Shuhao Wen, Xinjun Hou, Junjie Zou, Mingjun Yang
Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation. Journal of chemical theory and computation 20 (2) (2023)
Brajesh K Rai, Vishnu Sresht, Qingyi Yang, Ray Unwalla, Meihua Tu, Alan M Mathiowetz, Gregory A Bakken
TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics. Journal of chemical information and modeling 62 (4) (2022)
Brajesh K Rai, Vishnu Sresht, Qingyi Yang, Ray Unwalla, Meihua Tu, Alan M Mathiowetz, Gregory A Bakken
Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations. Journal of chemical information and modeling 59 (10) (2019)